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Atomistic simulation of charged iron oxyhydroxide surfaces in contact with aqueous solution
Sebastien Kerisit1, David J Cooke, Arnaud Marmier
1Department of Chemistry, University of Bath, Claverton Down, Bath, UKBA2 7AY.
Chemical Communications (Cambridge, England)
|June 17, 2005
Abstract:
Molecular dynamics simulations of aqueous solution/goethite interfaces show that the classical models of the electrical double layer do not accurately describe the distribution of ions near the surface (such a distribution is present even when the surface is neutral) and that the explicit treatment of solvent molecules is essential to capture the effects of the surface on the liquid phase.